methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate

• ChemBase ID: 3689
• Molecular Formular: C21H14O7
• Molecular Mass: 378.33166
• Monoisotopic Mass: 378.07395279
• SMILES: COC(=O)C1=C(C)CC(=O)c2c(O)c3c(cc12)C(=O)c1cccc(O)c1C3=O
• Canonical SMILES: COC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(C1=O)cccc2O
• InChI: InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3
• InChIKey: QHNJNOBWURJIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate
• IUPAC Traditional name: @nogalaviketone
• Synonyms: Nogalaviketone

Database IDs

• PubChem SID: 46505354; 160967127
• PubChem CID: 5289026

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.299239
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.3399386
• LogD (pH = 7.4): 3.263051
• Log P: 4.4039087
• Molar Refractivity: 99.5484 cm^3
• Polarizability: 37.380753 Å^3
• Polar Surface Area: 117.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.26
• LOG S: -4.21
• Solubility (Water): 2.33e-02 g/l

DETAILS

DrugBank - DB04064

Drug information: experimental